Navigation

HEAS Data Platform · Materials Science Database

SrNd5Ge2

Alexandria ALEX

Alex-ID: agm012232630 · Space group: I4/mmm (#139)

Basic Information

Formula
SrNd5Ge2
Alex-ID
agm012232630
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.61
ų
Cell a
6.8767
Å
Cell b
6.8966
Å
Cell c
6.8767
Å
α angle
59.90
°
β angle
60.19
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd5Ge2
Sr
1.00 · 12.5%
Nd
5.00 · 62.5%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
-0.2582
eV/atom
Corrected total energy
-36.8519
eV
Raw total energy
-36.8519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Nd4Ge3 Sr Nd

Computed at

2024-07-09 12:12:02.178699

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012232630).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012232630
data_agm012232630
_cell_length_a     6.87672
_cell_length_b     6.89656
_cell_length_c     6.87674
_cell_angle_alpha  59.90447
_cell_angle_beta   60.19085
_cell_angle_gamma  59.90468
_cell_volume       230.60774
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.77909 0.22091 0.22091 1.00000
  Nd1 Nd 0.27961 0.22039 0.22039 1.00000
  Nd2 Nd 0.77997 0.22003 0.72080 1.00000
  Nd3 Nd 0.27920 0.72080 0.22003 1.00000
  Nd4 Nd 0.77961 0.72039 0.72039 1.00000
  Nd5 Nd 0.27964 0.72036 0.72036 1.00000
  Ge1 Ge 0.77969 0.72036 0.22031 1.00000
  Ge2 Ge 0.27964 0.22031 0.72036 1.00000
Get direct link